USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 81 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 4 THR OG1 : rot 160:sc= 0.737 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 44 N THR A 4 0.965 -1.513 -0.561 1.00 0.00 N ATOM 45 CA THR A 4 2.095 -2.103 -1.202 1.00 0.00 C ATOM 46 C THR A 4 3.335 -1.988 -0.336 1.00 0.00 C ATOM 47 O THR A 4 3.484 -1.041 0.446 1.00 0.00 O ATOM 48 CB THR A 4 2.332 -1.477 -2.594 1.00 0.00 C ATOM 49 OG1 THR A 4 2.315 -0.041 -2.492 1.00 0.00 O ATOM 50 CG2 THR A 4 1.265 -1.931 -3.582 1.00 0.00 C ATOM 0 HA THR A 4 1.883 -3.163 -1.343 1.00 0.00 H new ATOM 0 HB THR A 4 3.305 -1.808 -2.958 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.769 0.348 -3.269 1.00 0.00 H new ATOM 0 HG21 THR A 4 1.453 -1.477 -4.555 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.295 -3.017 -3.676 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.283 -1.625 -3.223 1.00 0.00 H new ATOM 58 N LYS A 5 4.188 -2.977 -0.435 1.00 0.00 N ATOM 59 CA LYS A 5 5.406 -3.056 0.339 1.00 0.00 C ATOM 60 C LYS A 5 6.595 -2.574 -0.485 1.00 0.00 C ATOM 61 O LYS A 5 7.751 -2.888 -0.188 1.00 0.00 O ATOM 62 CB LYS A 5 5.624 -4.498 0.816 1.00 0.00 C ATOM 63 CG LYS A 5 4.472 -5.062 1.647 1.00 0.00 C ATOM 64 CD LYS A 5 4.162 -4.159 2.824 1.00 0.00 C ATOM 65 CE LYS A 5 3.057 -4.721 3.698 1.00 0.00 C ATOM 66 NZ LYS A 5 2.769 -3.831 4.845 1.00 0.00 N ATOM 0 H LYS A 5 4.054 -3.766 -1.068 1.00 0.00 H new ATOM 0 HA LYS A 5 5.316 -2.408 1.211 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.778 -5.137 -0.053 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.539 -4.539 1.408 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.585 -5.169 1.022 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.731 -6.058 2.006 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.063 -4.022 3.422 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.869 -3.175 2.458 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.153 -4.854 3.103 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.346 -5.706 4.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.009 -4.244 5.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.626 -3.724 5.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.470 -2.899 4.494 1.00 0.00 H new ATOM 80 N SER A 6 6.304 -1.818 -1.498 1.00 0.00 N ATOM 81 CA SER A 6 7.300 -1.231 -2.339 1.00 0.00 C ATOM 82 C SER A 6 7.181 0.275 -2.193 1.00 0.00 C ATOM 83 O SER A 6 6.083 0.807 -2.321 1.00 0.00 O ATOM 84 CB SER A 6 7.017 -1.606 -3.782 1.00 0.00 C ATOM 85 OG SER A 6 6.833 -3.010 -3.944 1.00 0.00 O ATOM 0 H SER A 6 5.348 -1.587 -1.769 1.00 0.00 H new ATOM 0 HA SER A 6 8.296 -1.578 -2.063 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.125 -1.082 -4.124 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.843 -1.274 -4.411 1.00 0.00 H new ATOM 0 HG SER A 6 6.652 -3.210 -4.886 1.00 0.00 H new ATOM 91 N ILE A 7 8.267 0.954 -1.914 1.00 0.00 N ATOM 92 CA ILE A 7 8.209 2.394 -1.752 1.00 0.00 C ATOM 93 C ILE A 7 8.565 3.108 -3.067 1.00 0.00 C ATOM 94 O ILE A 7 9.373 2.590 -3.858 1.00 0.00 O ATOM 95 CB ILE A 7 9.095 2.915 -0.582 1.00 0.00 C ATOM 96 CG1 ILE A 7 10.573 2.561 -0.789 1.00 0.00 C ATOM 97 CG2 ILE A 7 8.590 2.369 0.752 1.00 0.00 C ATOM 98 CD1 ILE A 7 11.493 3.126 0.271 1.00 0.00 C ATOM 0 H ILE A 7 9.193 0.543 -1.795 1.00 0.00 H new ATOM 0 HA ILE A 7 7.179 2.632 -1.488 1.00 0.00 H new ATOM 0 HB ILE A 7 9.020 4.002 -0.567 1.00 0.00 H new ATOM 0 HG12 ILE A 7 10.678 1.476 -0.806 1.00 0.00 H new ATOM 0 HG13 ILE A 7 10.891 2.927 -1.765 1.00 0.00 H new ATOM 0 HG21 ILE A 7 9.220 2.742 1.560 1.00 0.00 H new ATOM 0 HG22 ILE A 7 7.562 2.695 0.913 1.00 0.00 H new ATOM 0 HG23 ILE A 7 8.627 1.280 0.737 1.00 0.00 H new ATOM 0 HD11 ILE A 7 12.520 2.832 0.055 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.419 4.214 0.274 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.203 2.740 1.248 1.00 0.00 H new ATOM 110 N PRO A 8 7.928 4.266 -3.371 1.00 0.00 N ATOM 111 CA PRO A 8 6.861 4.871 -2.538 1.00 0.00 C ATOM 112 C PRO A 8 5.613 3.981 -2.523 1.00 0.00 C ATOM 113 O PRO A 8 5.169 3.518 -3.579 1.00 0.00 O ATOM 114 CB PRO A 8 6.552 6.196 -3.253 1.00 0.00 C ATOM 115 CG PRO A 8 7.722 6.440 -4.141 1.00 0.00 C ATOM 116 CD PRO A 8 8.206 5.085 -4.554 1.00 0.00 C ATOM 0 HA PRO A 8 7.163 5.000 -1.499 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.628 6.128 -3.828 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.423 7.009 -2.538 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.438 7.036 -5.009 1.00 0.00 H new ATOM 0 HG3 PRO A 8 8.503 6.992 -3.617 1.00 0.00 H new ATOM 0 HD2 PRO A 8 7.677 4.718 -5.434 1.00 0.00 H new ATOM 0 HD3 PRO A 8 9.268 5.093 -4.800 1.00 0.00 H new ATOM 124 N PRO A 9 5.046 3.712 -1.344 1.00 0.00 N ATOM 125 CA PRO A 9 3.941 2.785 -1.212 1.00 0.00 C ATOM 126 C PRO A 9 2.578 3.439 -1.413 1.00 0.00 C ATOM 127 O PRO A 9 2.422 4.670 -1.297 1.00 0.00 O ATOM 128 CB PRO A 9 4.097 2.298 0.221 1.00 0.00 C ATOM 129 CG PRO A 9 4.636 3.476 0.965 1.00 0.00 C ATOM 130 CD PRO A 9 5.412 4.305 -0.038 1.00 0.00 C ATOM 0 HA PRO A 9 3.971 1.999 -1.967 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.143 1.971 0.634 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.777 1.448 0.279 1.00 0.00 H new ATOM 0 HG2 PRO A 9 3.827 4.059 1.406 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.280 3.155 1.783 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.136 5.358 0.015 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.486 4.247 0.141 1.00 0.00 H new ATOM 138 N ILE A 10 1.615 2.635 -1.731 1.00 0.00 N ATOM 139 CA ILE A 10 0.264 3.078 -1.873 1.00 0.00 C ATOM 140 C ILE A 10 -0.597 2.151 -1.036 1.00 0.00 C ATOM 141 O ILE A 10 -0.421 0.924 -1.084 1.00 0.00 O ATOM 142 CB ILE A 10 -0.205 3.086 -3.379 1.00 0.00 C ATOM 143 CG1 ILE A 10 -1.607 3.684 -3.528 1.00 0.00 C ATOM 144 CG2 ILE A 10 -0.146 1.700 -4.019 1.00 0.00 C ATOM 145 CD1 ILE A 10 -1.687 5.147 -3.165 1.00 0.00 C ATOM 0 H ILE A 10 1.746 1.638 -1.902 1.00 0.00 H new ATOM 0 HA ILE A 10 0.173 4.109 -1.531 1.00 0.00 H new ATOM 0 HB ILE A 10 0.501 3.722 -3.913 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.939 3.556 -4.558 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.299 3.125 -2.899 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.479 1.763 -5.055 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.878 1.329 -3.989 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.795 1.018 -3.470 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.710 5.499 -3.296 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.387 5.281 -2.126 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.021 5.719 -3.811 1.00 0.00 H new ATOM 169 N PHE A 12 -4.475 1.409 -0.062 1.00 0.00 N ATOM 170 CA PHE A 12 -5.863 1.643 -0.239 1.00 0.00 C ATOM 171 C PHE A 12 -6.579 1.117 0.983 1.00 0.00 C ATOM 172 O PHE A 12 -6.400 -0.053 1.340 1.00 0.00 O ATOM 173 CB PHE A 12 -6.389 0.899 -1.470 1.00 0.00 C ATOM 174 CG PHE A 12 -5.676 1.195 -2.757 1.00 0.00 C ATOM 175 CD1 PHE A 12 -6.020 2.294 -3.519 1.00 0.00 C ATOM 176 CD2 PHE A 12 -4.672 0.354 -3.216 1.00 0.00 C ATOM 177 CE1 PHE A 12 -5.379 2.553 -4.712 1.00 0.00 C ATOM 178 CE2 PHE A 12 -4.028 0.610 -4.405 1.00 0.00 C ATOM 179 CZ PHE A 12 -4.381 1.709 -5.154 1.00 0.00 C ATOM 0 HA PHE A 12 -6.035 2.710 -0.378 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.328 -0.172 -1.279 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.444 1.141 -1.596 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -6.800 2.958 -3.177 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -4.393 -0.511 -2.633 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -5.658 3.415 -5.300 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.246 -0.051 -4.750 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.877 1.911 -6.088 1.00 0.00 H new ATOM 189 N PRO A 13 -7.400 1.938 1.649 1.00 0.00 N ATOM 190 CA PRO A 13 -8.193 1.493 2.814 1.00 0.00 C ATOM 191 C PRO A 13 -9.269 0.493 2.383 1.00 0.00 C ATOM 192 O PRO A 13 -9.897 -0.180 3.199 1.00 0.00 O ATOM 193 CB PRO A 13 -8.847 2.789 3.327 1.00 0.00 C ATOM 194 CG PRO A 13 -8.077 3.899 2.689 1.00 0.00 C ATOM 195 CD PRO A 13 -7.604 3.371 1.369 1.00 0.00 C ATOM 0 HA PRO A 13 -7.587 0.991 3.569 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -9.901 2.833 3.052 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.798 2.851 4.414 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -8.703 4.781 2.554 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -7.235 4.199 3.313 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.341 3.529 0.582 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.683 3.856 1.045 1.00 0.00 H new ATOM 203 N ASP A 14 -9.469 0.430 1.090 1.00 0.00 N ATOM 204 CA ASP A 14 -10.421 -0.460 0.451 1.00 0.00 C ATOM 205 C ASP A 14 -9.692 -1.544 -0.344 1.00 0.00 C ATOM 206 O ASP A 14 -10.319 -2.361 -1.021 1.00 0.00 O ATOM 207 CB ASP A 14 -11.325 0.345 -0.495 1.00 0.00 C ATOM 208 CG ASP A 14 -10.545 1.120 -1.544 1.00 0.00 C ATOM 209 OD1 ASP A 14 -10.301 0.599 -2.645 1.00 0.00 O ATOM 210 OD2 ASP A 14 -10.166 2.284 -1.274 1.00 0.00 O ATOM 0 H ASP A 14 -8.959 1.014 0.427 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.025 -0.936 1.223 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -12.017 -0.334 -0.993 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -11.926 1.041 0.090 1.00 0.00 H new